mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 20:42:36 +01:00
244 lines
5.2 KiB
Fortran
244 lines
5.2 KiB
Fortran
|
|
! --
|
|
|
|
subroutine hmat_bi_ortho(key_j, key_i, Nint, hmono, htwoe, htot)
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! < key_j |H | key_i > where | key_j > is developed on the LEFT basis and | key_i > is developed on the RIGHT basis
|
|
!
|
|
END_DOC
|
|
|
|
use bitmasks
|
|
|
|
implicit none
|
|
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
|
double precision, intent(out) :: hmono, htwoe, htot
|
|
|
|
integer :: degree
|
|
|
|
hmono = 0.d0
|
|
htwoe = 0.d0
|
|
htot = 0.d0
|
|
|
|
call get_excitation_degree(key_i, key_j, degree, Nint)
|
|
if(degree .gt. 2) return
|
|
|
|
if(degree == 0) then
|
|
|
|
call diag_hmat_bi_ortho(Nint, key_i, hmono, htwoe)
|
|
htot = htot + nuclear_repulsion
|
|
|
|
else if (degree == 1) then
|
|
|
|
call single_hmat_bi_ortho(Nint, key_j, key_i, hmono, htwoe)
|
|
|
|
else if(degree == 2) then
|
|
|
|
call double_hmat_bi_ortho(Nint, key_j, key_i, hmono, htwoe)
|
|
|
|
endif
|
|
|
|
htot += hmono + htwoe
|
|
|
|
return
|
|
end subroutine hmat_bi_ortho
|
|
|
|
! ---
|
|
|
|
subroutine diag_hmat_bi_ortho(Nint, key_i, hmono, htwoe)
|
|
|
|
use bitmasks
|
|
|
|
implicit none
|
|
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
|
double precision, intent(out) :: hmono, htwoe
|
|
|
|
integer :: occ(Nint*bit_kind_size,2)
|
|
integer :: Ne(2), i, j, ii, jj, ispin, jspin
|
|
|
|
hmono = 0.d0
|
|
htwoe = 0.d0
|
|
|
|
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
|
|
|
do ispin = 1, 2
|
|
do i = 1, Ne(ispin)
|
|
ii = occ(i,ispin)
|
|
hmono += mo_bi_ortho_one_e(ii,ii)
|
|
enddo
|
|
enddo
|
|
|
|
! alpha/beta two-body
|
|
ispin = 1
|
|
jspin = 2
|
|
do i = 1, Ne(ispin) ! electron 1
|
|
ii = occ(i,ispin)
|
|
do j = 1, Ne(jspin) ! electron 2
|
|
jj = occ(j,jspin)
|
|
htwoe += mo_bi_ortho_coul_e(jj,ii,jj,ii)
|
|
enddo
|
|
enddo
|
|
|
|
! alpha/alpha two-body
|
|
do i = 1, Ne(ispin)
|
|
ii = occ(i,ispin)
|
|
do j = i+1, Ne(ispin)
|
|
jj = occ(j,ispin)
|
|
htwoe += mo_bi_ortho_coul_e(ii,jj,ii,jj) - mo_bi_ortho_coul_e(ii,jj,jj,ii)
|
|
enddo
|
|
enddo
|
|
|
|
! beta/beta two-body
|
|
do i = 1, Ne(jspin)
|
|
ii = occ(i,jspin)
|
|
do j = i+1, Ne(jspin)
|
|
jj = occ(j,jspin)
|
|
htwoe += mo_bi_ortho_coul_e(ii,jj,ii,jj) - mo_bi_ortho_coul_e(ii,jj,jj,ii)
|
|
enddo
|
|
enddo
|
|
|
|
return
|
|
end subroutine diag_hmat_bi_ortho
|
|
|
|
! ---
|
|
|
|
subroutine single_hmat_bi_ortho(Nint, key_j, key_i, hmono, htwoe)
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! < key_j |H | key_i > for single excitation
|
|
!
|
|
END_DOC
|
|
|
|
use bitmasks
|
|
|
|
implicit none
|
|
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
|
|
double precision, intent(out) :: hmono, htwoe
|
|
|
|
integer :: occ(Nint*bit_kind_size,2)
|
|
integer :: Ne(2), i, j, ii, ispin, jspin
|
|
integer :: degree,exc(0:2,2,2)
|
|
integer :: h1, p1, h2, p2, s1, s2
|
|
integer :: other_spin(2)
|
|
double precision :: phase
|
|
|
|
other_spin(1) = 2
|
|
other_spin(2) = 1
|
|
|
|
hmono = 0.d0
|
|
htwoe = 0.d0
|
|
|
|
call get_excitation_degree(key_i, key_j, degree, Nint)
|
|
if(degree .ne. 1) then
|
|
return
|
|
endif
|
|
|
|
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
|
|
|
call get_single_excitation(key_i, key_j, exc, phase, Nint)
|
|
call decode_exc(exc, 1, h1, p1, h2, p2, s1, s2)
|
|
|
|
hmono = mo_bi_ortho_one_e(p1,h1) * phase
|
|
|
|
! alpha/beta two-body
|
|
ispin = other_spin(s1)
|
|
if(s1 == 1) then
|
|
|
|
! single alpha
|
|
do i = 1, Ne(ispin) ! electron 2
|
|
ii = occ(i,ispin)
|
|
htwoe += mo_bi_ortho_coul_e(ii,p1,ii,h1)
|
|
enddo
|
|
|
|
else
|
|
|
|
! single beta
|
|
do i = 1, Ne(ispin) ! electron 1
|
|
ii = occ(i,ispin)
|
|
htwoe += mo_bi_ortho_coul_e(p1,ii,h1,ii)
|
|
enddo
|
|
|
|
endif
|
|
|
|
! same spin two-body
|
|
do i = 1, Ne(s1)
|
|
ii = occ(i,s1)
|
|
! ( h1 p1 |ii ii ) - ( h1 ii | p1 ii )
|
|
htwoe += mo_bi_ortho_coul_e(ii,p1,ii,h1) - mo_bi_ortho_coul_e(p1,ii,ii,h1)
|
|
enddo
|
|
|
|
htwoe *= phase
|
|
|
|
end subroutine single_hmat_bi_ortho
|
|
|
|
! ---
|
|
|
|
subroutine double_hmat_bi_ortho(Nint, key_j, key_i, hmono, htwoe)
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! < key_j |H | key_i> for double excitation
|
|
!
|
|
END_DOC
|
|
|
|
use bitmasks
|
|
|
|
implicit none
|
|
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
|
|
double precision, intent(out) :: hmono, htwoe
|
|
|
|
integer :: occ(Nint*bit_kind_size,2)
|
|
integer :: Ne(2), i, j, ii, ispin, jspin
|
|
integer :: degree,exc(0:2,2,2)
|
|
integer :: h1, p1, h2, p2, s1, s2
|
|
integer :: other_spin(2)
|
|
double precision :: phase
|
|
|
|
other_spin(1) = 2
|
|
other_spin(2) = 1
|
|
|
|
call get_excitation_degree(key_i, key_j, degree, Nint)
|
|
|
|
hmono = 0.d0
|
|
htwoe = 0.d0
|
|
|
|
if(degree .ne. 2) then
|
|
return
|
|
endif
|
|
|
|
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
|
|
|
call get_double_excitation(key_i, key_j, exc, phase, Nint)
|
|
call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
|
|
|
|
if(s1 .ne. s2) then
|
|
|
|
htwoe = mo_bi_ortho_coul_e(p2,p1,h2,h1)
|
|
|
|
else
|
|
|
|
! same spin two-body
|
|
|
|
! direct terms exchange terms
|
|
htwoe = mo_bi_ortho_coul_e(p2,p1,h2,h1) - mo_bi_ortho_coul_e(p1,p2,h2,h1)
|
|
|
|
endif
|
|
|
|
htwoe *= phase
|
|
|
|
end subroutine double_hmat_bi_ortho
|
|
|
|
! ---
|
|
|
|
|